3-(4-fluorophenoxy)propanal

C9H9FO2 — CID 3020239

IUPAC3-(4-fluorophenoxy)propanal
SMILESO=CCCOc1ccc(F)cc1
InChIInChI=1S/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2
InChIKeyJUKZPSFOMPCDJN-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.79
Rot. Bonds4

About 3-(4-fluorophenoxy)propanal

3-(4-fluorophenoxy)propanal (PubChem CID 3020239) has the molecular formula C9H9FO2 and a molecular weight of 168.17 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propanal.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propanal
PubChem CID3020239
Molecular FormulaC9H9FO2
Molecular Weight168.17 g/mol
Exact Mass168.06
IUPAC Name3-(4-fluorophenoxy)propanal
SMILESO=CCCOc1ccc(F)cc1
InChIInChI=1S/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2
InChIKeyJUKZPSFOMPCDJN-UHFFFAOYSA-N
XLogP1.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propanal?
The IUPAC name of 3-(4-fluorophenoxy)propanal (CID 3020239) is 3-(4-fluorophenoxy)propanal.
What is the SMILES notation for 3-(4-fluorophenoxy)propanal?
The canonical SMILES for 3-(4-fluorophenoxy)propanal is O=CCCOc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)propanal?
The InChIKey is JUKZPSFOMPCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-6H,1,7H2.
What are the key properties of 3-(4-fluorophenoxy)propanal?
3-(4-fluorophenoxy)propanal has a molecular weight of 168.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propanal is sourced from PubChem (CID 3020239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).